ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N2O5S2 — CID 17254151

IUPACethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCCC2
InChIInChI=1S/C21H22N2O5S2/c1-2-27-21(25)19-14-6-3-4-7-16(14)30-20(19)22-18(24)12-26-11-13-10-15(28-23-13)17-8-5-9-29-17/h5,8-10H,2-4,6-7,11-12H2,1H3,(H,22,24)
InChIKeyGPHHVYSLTJUWDV-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.68
Rot. Bonds8

About ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17254151) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17254151
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Nameethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCCC2
InChIInChI=1S/C21H22N2O5S2/c1-2-27-21(25)19-14-6-3-4-7-16(14)30-20(19)22-18(24)12-26-11-13-10-15(28-23-13)17-8-5-9-29-17/h5,8-10H,2-4,6-7,11-12H2,1H3,(H,22,24)
InChIKeyGPHHVYSLTJUWDV-UHFFFAOYSA-N
XLogP4.68
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27774988
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23857726
ethyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19725474
ethyl 2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4109038
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737633
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-(2-amino-5-hydroxybenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2439026
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17254151) is ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GPHHVYSLTJUWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-2-27-21(25)19-14-6-3-4-7-16(14)30-20(19)22-18(24)12-26-11-13-10-15(28-23-13)17-8-5-9-29-17/h5,8-10H,2-4,6-7,11-12H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17254151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).